3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H29N3O4 — CID 167293497

IUPAC3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc2c(cc1C1(O)CCN(Cc3ccccc3)CC1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H29N3O4/c1-17-13-20-19(16-29(25(20)32)22-7-8-23(30)27-24(22)31)14-21(17)26(33)9-11-28(12-10-26)15-18-5-3-2-4-6-18/h2-6,13-14,22,33H,7-12,15-16H2,1H3,(H,27,30,31)
InChIKeyJSJYJOIYQHRCIM-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.24
Rot. Bonds4

About 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293497) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167293497
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc2c(cc1C1(O)CCN(Cc3ccccc3)CC1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H29N3O4/c1-17-13-20-19(16-29(25(20)32)22-7-8-23(30)27-24(22)31)14-21(17)26(33)9-11-28(12-10-26)15-18-5-3-2-4-6-18/h2-6,13-14,22,33H,7-12,15-16H2,1H3,(H,27,30,31)
InChIKeyJSJYJOIYQHRCIM-UHFFFAOYSA-N
XLogP2.24
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione
CID 177175127
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[6-(7-benzyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309751
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017756
3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829390
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 177017709
3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017962
3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293537
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[2-[(4R)-1-benzyl-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177018041

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293497) is 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc2c(cc1C1(O)CCN(Cc3ccccc3)CC1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JSJYJOIYQHRCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-13-20-19(16-29(25(20)32)22-7-8-23(30)27-24(22)31)14-21(17)26(33)9-11-28(12-10-26)15-18-5-3-2-4-6-18/h2-6,13-14,22,33H,7-12,15-16H2,1H3,(H,27,30,31).
What are the key properties of 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 447.54 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).